CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-272.230407
Energy at 298.15K	-272.242660
HF Energy	-270.949018
Nuclear repulsion energy	310.449780

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3099	12.24
2	A'	3162	3002	19.82
3	A'	3161	3001	29.23
4	A'	3157	2997	14.06
5	A'	3111	2953	42.36
6	A'	3092	2935	31.62
7	A'	1617	1535	1.56
8	A'	1527	1450	1.16
9	A'	1500	1424	5.55
10	A'	1336	1269	0.43
11	A'	1327	1260	2.11
12	A'	1192	1132	0.10
13	A'	1158	1100	5.34
14	A'	1122	1065	1.13
15	A'	1047	994	1.18
16	A'	1001	950	0.36
17	A'	975	925	0.58
18	A'	940	892	0.89
19	A'	908	862	5.56
20	A'	826	784	0.47
21	A'	790	750	6.18
22	A'	736	698	40.14
23	A'	475	451	0.99
24	A'	380	361	2.64
25	A"	3234	3070	4.64
26	A"	3156	2996	50.39
27	A"	3145	2986	4.15
28	A"	3099	2943	21.62
29	A"	1505	1429	1.34
30	A"	1380	1310	8.99
31	A"	1311	1245	1.97
32	A"	1298	1232	1.37
33	A"	1287	1222	0.86
34	A"	1247	1184	0.64
35	A"	1199	1138	0.22
36	A"	1151	1093	0.20
37	A"	1058	1005	0.43
38	A"	982	932	0.00
39	A"	967	918	0.01
40	A"	938	890	4.63
41	A"	863	819	4.14
42	A"	813	772	1.17
43	A"	679	645	0.57
44	A"	486	461	0.13
45	A"	249	237	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33923.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 32207.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.13299	0.11682	0.10251

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.118	0.791	0.000
C2	0.222	0.252	1.119
C3	0.222	0.252	-1.119
C4	-1.117	0.769	0.670
C5	-1.117	0.769	-0.670
C6	0.222	-1.259	0.773
C7	0.222	-1.259	-0.773
H8	1.178	1.874	0.000
H9	2.112	0.350	0.000
H10	0.510	0.481	2.138
H11	0.510	0.481	-2.138
H12	-1.954	0.965	1.317
H13	-1.954	0.965	-1.317
H14	1.118	-1.736	1.161
H15	1.118	-1.736	-1.161
H16	-0.639	-1.765	1.194
H17	-0.639	-1.765	-1.194

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5305	1.5305	2.3327	2.3327	2.3665	2.3665	1.0851	1.0877	2.2438	2.2438	3.3463	3.3463	2.7800	2.7800	3.3230	3.3230
C2	1.5305		2.2373	1.5034	2.2934	1.5507	2.4214	2.1897	2.1982	1.0832	3.2770	2.2984	3.3431	2.1809	3.1544	2.1949	3.1875
C3	1.5305	2.2373		2.2934	1.5034	2.4214	1.5507	2.1897	2.1982	3.2770	1.0832	3.3431	2.2984	3.1544	2.1809	3.1875	2.1949
C4	2.3327	1.5034	2.2934		1.3406	2.4323	2.8264	2.6339	3.3240	2.2096	3.2579	1.0760	2.1654	3.3920	3.8234	2.6308	3.1816
C5	2.3327	2.2934	1.5034	1.3406		2.8264	2.4323	2.6339	3.3240	3.2579	2.2096	2.1654	1.0760	3.8234	3.3920	3.1816	2.6308
C6	2.3665	1.5507	2.4214	2.4323	2.8264		1.5459	3.3658	2.5996	2.2298	3.4032	3.1592	3.7487	1.0861	2.1837	1.0841	2.2061
C7	2.3665	2.4214	1.5507	2.8264	2.4323	1.5459		3.3658	2.5996	3.4032	2.2298	3.7487	3.1592	2.1837	1.0861	2.2061	1.0841
H8	1.0851	2.1897	2.1897	2.6339	2.6339	3.3658	3.3658		1.7873	2.6378	2.6378	3.5170	3.5170	3.7921	3.7921	4.2392	4.2392
H9	1.0877	2.1982	2.1982	3.3240	3.3240	2.5996	2.5996	1.7873		2.6746	2.6746	4.3179	4.3179	2.5855	2.5855	3.6699	3.6699
H10	2.2438	1.0832	3.2770	2.2096	3.2579	2.2298	3.4032	2.6378	2.6746		4.2754	2.6417	4.2709	2.4971	4.0201	2.6933	4.1789
H11	2.2438	3.2770	1.0832	3.2579	2.2096	3.4032	2.2298	2.6378	2.6746	4.2754		4.2709	2.6417	4.0201	2.4971	4.1789	2.6933
H12	3.3463	2.2984	3.3431	1.0760	2.1654	3.1592	3.7487	3.5170	4.3179	2.6417	4.2709		2.6341	4.0933	4.7824	3.0327	3.9354
H13	3.3463	3.3431	2.2984	2.1654	1.0760	3.7487	3.1592	3.5170	4.3179	4.2709	2.6417	2.6341		4.7824	4.0933	3.9354	3.0327
H14	2.7800	2.1809	3.1544	3.3920	3.8234	1.0861	2.1837	3.7921	2.5855	2.4971	4.0201	4.0933	4.7824		2.3216	1.7580	2.9384
H15	2.7800	3.1544	2.1809	3.8234	3.3920	2.1837	1.0861	3.7921	2.5855	4.0201	2.4971	4.7824	4.0933	2.3216		2.9384	1.7580
H16	3.3230	2.1949	3.1875	2.6308	3.1816	1.0841	2.2061	4.2392	3.6699	2.6933	4.1789	3.0327	3.9354	1.7580	2.9384		2.3879
H17	3.3230	3.1875	2.1949	3.1816	2.6308	2.2061	1.0841	4.2392	3.6699	4.1789	2.6933	3.9354	3.0327	2.9384	1.7580	2.3879

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.499	C1	C2	C6	100.358
C1	C2	H10	117.268	C1	C3	C5	100.499
C1	C3	C7	100.358	C1	C3	H11	117.268
C2	C1	C3	93.924	C2	C1	H8	112.569
C2	C1	H9	113.103	C2	C4	C5	107.350
C2	C4	H12	125.197	C2	C6	C7	102.881
C2	C6	H14	110.361	C2	C6	H16	111.597
C3	C1	H8	112.569	C3	C1	H9	113.103
C3	C5	C4	107.350	C3	C5	H13	125.197
C3	C7	C6	102.881	C3	C7	H15	110.361
C3	C7	H17	111.597	C4	C2	C6	105.564
C4	C2	H10	116.409	C4	C5	H13	126.949
C5	C3	C7	105.564	C5	C3	H11	116.409
C5	C4	H12	126.949	C6	C2	H10	114.524
C6	C7	H15	110.921	C6	C7	H17	112.850
C7	C3	H11	114.524	C7	C6	H14	110.921
C7	C6	H16	112.850	H8	C1	H9	110.686
H14	C6	H16	108.196	H15	C7	H17	108.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H10 (Norbornene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)